ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2314.61532553 Eh
Zero-point correction 0.084967 Eh
Thermal correction to Energy 0.097170 Eh
Thermal correction to Enthalpy 0.098114 Eh
Thermal correction to Gibbs Free Energy 0.042209 Eh
Sum of electronic and zero-point Energies -2314.530358 Eh
Sum of electronic and thermal Energies -2314.518156 Eh
Sum of electronic and thermal Enthalpies -2314.517211 Eh
Sum of electronic and thermal Free Energies -2314.573116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3495 0.0602 -0.0032 6.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4736 -109.6601 -116.6635 0.2303 -0.0106 -0.0036

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